REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1fbk_1_A DATA FIRST_RESID 4 DATA SEQUENCE ITGRPEWIWL ALGTALMGLG TLYFLVKGMG VSDPDAKKFY AITTLVPAIA DATA SEQUENCE FTMYLSMLLG YGLTMVPFGG EQNPIYWARY ADWLFTTPLL LLGLALLVDA DATA SEQUENCE DQGTILALVG ADGIMIGTGL VGALTKVYSY RFVWWAISTA AMLYILYVLF DATA SEQUENCE FGFTSKAESM RPEVASTCKV LRNVTVVLWS AYPVVWLIGS EGAGIVPLNI DATA SEQUENCE ETLLFMVLDV SAKVGLGLIL LRSRA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 I HA 0.000 nan 4.170 nan 0.000 0.288 4 I C 0.000 176.170 176.117 0.088 0.000 1.063 4 I CA 0.000 61.342 61.300 0.069 0.000 1.566 4 I CB 0.000 38.027 38.000 0.044 0.000 1.214 5 T N 0.049 114.648 114.554 0.076 0.000 2.861 5 T HA 0.612 4.962 4.350 -0.001 0.000 0.287 5 T C 1.055 175.811 174.700 0.093 0.000 1.003 5 T CA 0.442 62.591 62.100 0.083 0.000 0.977 5 T CB 0.887 69.769 68.868 0.024 0.000 0.996 5 T HN 2.480 nan 8.240 nan 0.000 0.448 6 G N 3.474 112.366 108.800 0.154 0.000 2.296 6 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.282 6 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.282 6 G C 0.631 175.633 174.900 0.170 0.000 1.014 6 G CA 1.398 46.602 45.100 0.173 0.000 0.812 6 G HN 0.911 nan 8.290 nan 0.000 0.508 7 R N -0.707 119.906 120.500 0.187 0.000 4.480 7 R HA 0.252 4.591 4.340 -0.001 0.000 0.131 7 R C -1.253 175.207 176.300 0.268 0.000 1.015 7 R CA 0.704 56.916 56.100 0.187 0.000 0.941 7 R CB -0.818 29.549 30.300 0.111 0.000 1.426 7 R HN 0.124 nan 8.270 nan 0.000 0.435 8 P HA -0.096 nan 4.420 nan 0.000 0.222 8 P C 0.121 177.470 177.300 0.082 0.000 1.142 8 P CA 1.427 64.619 63.100 0.153 0.000 0.788 8 P CB 0.066 31.838 31.700 0.120 0.000 0.767 9 E N -1.249 119.023 120.200 0.120 0.000 2.526 9 E HA -0.046 4.304 4.350 -0.001 0.000 0.208 9 E C 1.547 178.074 176.600 -0.121 0.000 0.997 9 E CA -0.149 56.258 56.400 0.011 0.000 0.961 9 E CB -1.324 28.501 29.700 0.207 0.000 1.030 9 E HN 0.452 nan 8.360 nan 0.000 0.483 10 W N 1.313 122.599 121.300 -0.024 0.000 2.313 10 W HA -0.248 4.410 4.660 -0.004 0.000 0.293 10 W C 1.350 177.808 176.519 -0.103 0.000 1.216 10 W CA 0.829 58.157 57.345 -0.028 0.000 1.223 10 W CB -1.008 28.437 29.460 -0.025 0.000 1.138 10 W HN 0.071 nan 8.180 nan 0.000 0.535 11 I N 1.022 120.582 120.570 -1.684 0.000 2.163 11 I HA -0.195 3.974 4.170 -0.001 0.000 0.243 11 I C 2.296 177.916 176.117 -0.828 0.000 1.085 11 I CA 1.668 61.944 61.300 -1.707 0.000 1.347 11 I CB -0.960 35.954 38.000 -1.809 0.000 1.044 11 I HN 0.034 nan 8.210 nan 0.000 0.408 12 W N -0.174 120.905 121.300 -0.368 0.000 2.425 12 W HA -0.054 4.604 4.660 -0.003 0.000 0.277 12 W C 2.316 178.714 176.519 -0.202 0.000 1.231 12 W CA 0.116 57.324 57.345 -0.227 0.000 1.248 12 W CB -0.327 29.043 29.460 -0.150 0.000 1.117 12 W HN 0.103 nan 8.180 nan 0.000 0.568 13 L N -0.186 121.054 121.223 0.028 0.000 2.131 13 L HA -0.030 4.309 4.340 -0.001 0.000 0.206 13 L C 2.655 179.521 176.870 -0.008 0.000 1.087 13 L CA 0.991 55.854 54.840 0.038 0.000 0.767 13 L CB -1.053 41.087 42.059 0.135 0.000 0.917 13 L HN -0.014 nan 8.230 nan 0.000 0.441 14 A N -0.100 122.721 122.820 0.001 0.000 1.898 14 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 14 A C 2.138 179.714 177.584 -0.012 0.000 1.181 14 A CA 1.223 53.294 52.037 0.057 0.000 0.620 14 A CB -0.501 18.596 19.000 0.161 0.000 0.819 14 A HN 0.268 nan 8.150 nan 0.000 0.442 15 L N -0.025 121.153 121.223 -0.074 0.000 2.141 15 L HA 0.014 4.353 4.340 -0.001 0.000 0.209 15 L C 2.489 179.315 176.870 -0.073 0.000 1.094 15 L CA 1.773 56.586 54.840 -0.044 0.000 0.763 15 L CB -0.974 41.083 42.059 -0.004 0.000 0.908 15 L HN 0.357 nan 8.230 nan 0.000 0.437 16 G N -2.083 106.605 108.800 -0.187 0.000 2.402 16 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.216 16 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.216 16 G C 1.449 176.172 174.900 -0.295 0.000 1.162 16 G CA 1.185 46.024 45.100 -0.434 0.000 0.777 16 G HN 0.403 nan 8.290 nan 0.000 0.539 17 T N 1.874 116.341 114.554 -0.145 0.000 2.708 17 T HA 0.031 4.380 4.350 -0.001 0.000 0.266 17 T C 2.832 177.646 174.700 0.189 0.000 1.037 17 T CA 1.509 63.626 62.100 0.028 0.000 1.146 17 T CB -0.499 68.377 68.868 0.013 0.000 0.865 17 T HN 0.367 nan 8.240 nan 0.000 0.435 18 A N 1.737 124.627 122.820 0.117 0.000 1.873 18 A HA -0.103 4.216 4.320 -0.001 0.000 0.218 18 A C 2.361 180.016 177.584 0.117 0.000 1.193 18 A CA 1.609 53.722 52.037 0.127 0.000 0.629 18 A CB -1.102 17.938 19.000 0.068 0.000 0.826 18 A HN 0.484 nan 8.150 nan 0.000 0.447 19 L N -1.359 119.905 121.223 0.069 0.000 2.046 19 L HA -0.224 4.115 4.340 -0.001 0.000 0.208 19 L C 2.916 179.858 176.870 0.119 0.000 1.077 19 L CA 1.247 56.124 54.840 0.062 0.000 0.747 19 L CB -0.559 41.513 42.059 0.021 0.000 0.896 19 L HN 0.361 nan 8.230 nan 0.000 0.432 20 M N -0.282 119.426 119.600 0.181 0.000 2.086 20 M HA -0.099 4.380 4.480 -0.001 0.000 0.261 20 M C 2.414 178.887 176.300 0.287 0.000 1.067 20 M CA 1.963 57.432 55.300 0.283 0.000 1.116 20 M CB -1.764 31.066 32.600 0.385 0.000 1.348 20 M HN 0.310 nan 8.290 nan 0.000 0.407 21 G N 0.041 109.041 108.800 0.333 0.000 2.418 21 G HA2 -0.139 3.820 3.960 -0.001 0.000 0.217 21 G HA3 -0.139 3.820 3.960 -0.001 0.000 0.217 21 G C 1.657 176.510 174.900 -0.079 0.000 1.158 21 G CA 0.445 45.482 45.100 -0.104 0.000 0.771 21 G HN 0.410 nan 8.290 nan 0.000 0.545 22 L N 0.886 122.124 121.223 0.025 0.000 2.201 22 L HA 0.085 4.425 4.340 -0.001 0.000 0.212 22 L C 3.095 179.992 176.870 0.045 0.000 1.105 22 L CA 0.724 55.574 54.840 0.016 0.000 0.775 22 L CB -0.466 41.603 42.059 0.015 0.000 0.913 22 L HN 0.302 nan 8.230 nan 0.000 0.440 23 G N -0.600 108.251 108.800 0.084 0.000 2.422 23 G HA2 -0.206 3.753 3.960 -0.001 0.000 0.218 23 G HA3 -0.206 3.753 3.960 -0.001 0.000 0.218 23 G C 1.583 176.645 174.900 0.270 0.000 1.146 23 G CA 1.283 46.471 45.100 0.147 0.000 0.769 23 G HN 0.296 nan 8.290 nan 0.000 0.547 24 T N 1.428 116.105 114.554 0.205 0.000 2.770 24 T HA 0.055 4.404 4.350 -0.001 0.000 0.258 24 T C 2.293 177.057 174.700 0.107 0.000 1.039 24 T CA 0.303 62.522 62.100 0.200 0.000 1.143 24 T CB -0.197 68.681 68.868 0.016 0.000 0.866 24 T HN -0.021 nan 8.240 nan 0.000 0.428 25 L N 0.501 121.729 121.223 0.009 0.000 2.081 25 L HA -0.150 4.189 4.340 -0.001 0.000 0.212 25 L C 2.279 179.155 176.870 0.010 0.000 1.080 25 L CA 1.999 56.831 54.840 -0.013 0.000 0.754 25 L CB -1.004 41.038 42.059 -0.028 0.000 0.893 25 L HN 0.339 nan 8.230 nan 0.000 0.433 26 Y N -0.108 120.126 120.300 -0.110 0.000 2.114 26 Y HA -0.272 4.276 4.550 -0.002 0.000 0.284 26 Y C 2.419 178.192 175.900 -0.211 0.000 1.143 26 Y CA 1.670 59.642 58.100 -0.213 0.000 1.135 26 Y CB -0.614 37.622 38.460 -0.373 0.000 0.980 26 Y HN 0.060 nan 8.280 nan 0.000 0.499 27 F N -0.536 119.393 119.950 -0.036 0.000 2.365 27 F HA -0.132 4.394 4.527 -0.000 0.000 0.300 27 F C 2.185 177.875 175.800 -0.183 0.000 1.090 27 F CA 0.905 58.842 58.000 -0.104 0.000 1.408 27 F CB -0.648 38.401 39.000 0.082 0.000 1.060 27 F HN 0.080 nan 8.300 nan 0.000 0.534 28 L N -0.902 120.328 121.223 0.012 0.000 2.072 28 L HA -0.072 4.267 4.340 -0.001 0.000 0.205 28 L C 0.932 177.723 176.870 -0.133 0.000 1.079 28 L CA 0.696 55.505 54.840 -0.052 0.000 0.752 28 L CB -0.173 41.867 42.059 -0.032 0.000 0.906 28 L HN -0.206 nan 8.230 nan 0.000 0.436 29 V N 0.578 120.392 119.914 -0.167 0.000 2.584 29 V HA 0.142 4.261 4.120 -0.001 0.000 0.319 29 V C 0.636 176.559 176.094 -0.286 0.000 1.363 29 V CA 0.164 62.355 62.300 -0.181 0.000 1.518 29 V CB -0.033 31.717 31.823 -0.122 0.000 1.514 29 V HN 0.298 nan 8.190 nan 0.000 0.553 30 K N 0.803 121.006 120.400 -0.328 0.000 2.541 30 K HA 0.112 4.431 4.320 -0.001 0.000 0.151 30 K C 0.816 177.161 176.600 -0.425 0.000 1.459 30 K CA 0.781 56.849 56.287 -0.364 0.000 1.096 30 K CB 0.798 32.916 32.500 -0.636 0.000 1.331 30 K HN 0.503 nan 8.250 nan 0.000 0.480 31 G N 0.607 109.088 108.800 -0.532 0.000 3.738 31 G HA2 0.087 4.046 3.960 -0.001 0.000 0.241 31 G HA3 0.087 4.046 3.960 -0.001 0.000 0.241 31 G C 1.120 175.746 174.900 -0.457 0.000 1.068 31 G CA -0.144 44.376 45.100 -0.967 0.000 0.899 31 G HN 0.011 nan 8.290 nan 0.000 0.519 32 M N 1.233 120.672 119.600 -0.269 0.000 2.260 32 M HA -0.017 4.462 4.480 -0.001 0.000 0.261 32 M C 2.212 178.450 176.300 -0.104 0.000 1.066 32 M CA 1.687 56.896 55.300 -0.151 0.000 1.082 32 M CB -0.522 32.010 32.600 -0.114 0.000 1.388 32 M HN 0.248 nan 8.290 nan 0.000 0.419 33 G N -0.088 108.652 108.800 -0.101 0.000 2.620 33 G HA2 0.275 4.234 3.960 -0.001 0.000 0.200 33 G HA3 0.275 4.234 3.960 -0.001 0.000 0.200 33 G C 0.262 175.158 174.900 -0.006 0.000 1.710 33 G CA 0.236 45.313 45.100 -0.039 0.000 0.919 33 G HN 0.284 nan 8.290 nan 0.000 0.455 34 V N -0.473 119.469 119.914 0.047 0.000 3.605 34 V HA -0.169 3.950 4.120 -0.001 0.000 0.515 34 V C 0.902 177.041 176.094 0.075 0.000 0.682 34 V CA 0.636 63.004 62.300 0.113 0.000 2.069 34 V CB -1.213 30.703 31.823 0.154 0.000 2.488 34 V HN 0.720 nan 8.190 nan 0.000 0.512 35 S N 1.120 116.868 115.700 0.080 0.000 2.998 35 S HA 0.132 4.601 4.470 -0.001 0.000 0.208 35 S C 0.457 175.089 174.600 0.053 0.000 0.876 35 S CA 0.648 58.880 58.200 0.054 0.000 0.836 35 S CB 0.061 63.288 63.200 0.044 0.000 0.817 35 S HN 1.086 nan 8.310 nan 0.000 0.631 36 D N 4.281 124.715 120.400 0.057 0.000 2.502 36 D HA 0.048 4.687 4.640 -0.001 0.000 0.249 36 D C -1.324 175.008 176.300 0.053 0.000 1.188 36 D CA -1.412 52.618 54.000 0.050 0.000 0.890 36 D CB 0.886 41.718 40.800 0.053 0.000 1.140 36 D HN 0.015 nan 8.370 nan 0.000 0.505 37 P HA -0.246 nan 4.420 nan 0.000 0.218 37 P C 0.557 177.868 177.300 0.018 0.000 1.152 37 P CA 1.331 64.445 63.100 0.024 0.000 0.857 37 P CB 0.333 32.037 31.700 0.008 0.000 0.787 38 D N 0.719 121.129 120.400 0.018 0.000 2.095 38 D HA -0.150 4.489 4.640 -0.001 0.000 0.192 38 D C 2.377 178.712 176.300 0.058 0.000 0.990 38 D CA 1.998 55.999 54.000 0.001 0.000 0.836 38 D CB -1.280 39.541 40.800 0.034 0.000 0.979 38 D HN 0.117 nan 8.370 nan 0.000 0.447 39 A N 0.610 123.512 122.820 0.137 0.000 1.971 39 A HA -0.350 3.969 4.320 -0.001 0.000 0.222 39 A C 2.006 179.715 177.584 0.208 0.000 1.182 39 A CA 2.408 54.561 52.037 0.194 0.000 0.649 39 A CB -0.804 18.278 19.000 0.137 0.000 0.818 39 A HN 0.248 nan 8.150 nan 0.000 0.458 40 K N -0.101 120.399 120.400 0.166 0.000 2.063 40 K HA -0.225 4.094 4.320 -0.001 0.000 0.208 40 K C 1.960 178.642 176.600 0.136 0.000 1.048 40 K CA 1.914 58.306 56.287 0.175 0.000 0.928 40 K CB -0.197 32.359 32.500 0.095 0.000 0.713 40 K HN 0.497 nan 8.250 nan 0.000 0.442 41 K N -0.296 120.119 120.400 0.025 0.000 2.063 41 K HA -0.144 4.175 4.320 -0.001 0.000 0.208 41 K C 1.964 178.531 176.600 -0.055 0.000 1.048 41 K CA 1.732 57.975 56.287 -0.074 0.000 0.928 41 K CB -0.261 32.103 32.500 -0.228 0.000 0.713 41 K HN 0.073 nan 8.250 nan 0.000 0.442 42 F N -0.251 119.703 119.950 0.008 0.000 2.234 42 F HA -0.112 4.414 4.527 -0.002 0.000 0.299 42 F C 1.965 177.755 175.800 -0.016 0.000 1.087 42 F CA 0.974 58.948 58.000 -0.043 0.000 1.340 42 F CB -0.429 38.498 39.000 -0.122 0.000 1.031 42 F HN 0.063 nan 8.300 nan 0.000 0.500 43 Y N -1.020 119.382 120.300 0.169 0.000 2.286 43 Y HA -0.075 4.474 4.550 -0.003 0.000 0.293 43 Y C 2.472 178.391 175.900 0.031 0.000 1.124 43 Y CA 0.403 58.554 58.100 0.086 0.000 1.178 43 Y CB -0.314 38.197 38.460 0.085 0.000 1.010 43 Y HN 0.003 nan 8.280 nan 0.000 0.536 44 A N 0.744 123.682 122.820 0.196 0.000 1.859 44 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 44 A C 2.092 179.717 177.584 0.069 0.000 1.198 44 A CA 2.042 54.136 52.037 0.094 0.000 0.629 44 A CB -1.133 17.899 19.000 0.053 0.000 0.830 44 A HN 0.475 nan 8.150 nan 0.000 0.446 45 I N 0.180 120.790 120.570 0.067 0.000 2.091 45 I HA -0.298 3.871 4.170 -0.001 0.000 0.239 45 I C 2.869 178.993 176.117 0.012 0.000 1.061 45 I CA 2.122 63.454 61.300 0.053 0.000 1.317 45 I CB -0.619 37.429 38.000 0.080 0.000 1.031 45 I HN 0.579 nan 8.210 nan 0.000 0.401 46 T N -2.860 111.675 114.554 -0.031 0.000 2.897 46 T HA -0.142 4.207 4.350 -0.001 0.000 0.271 46 T C 1.607 176.078 174.700 -0.382 0.000 1.084 46 T CA 1.815 63.751 62.100 -0.272 0.000 1.123 46 T CB -0.693 67.905 68.868 -0.450 0.000 0.865 46 T HN 0.306 nan 8.240 nan 0.000 0.496 47 T N 1.761 116.240 114.554 -0.125 0.000 2.901 47 T HA 0.285 4.634 4.350 -0.001 0.000 0.252 47 T C 1.896 176.614 174.700 0.030 0.000 1.035 47 T CA 0.551 62.640 62.100 -0.018 0.000 1.142 47 T CB -0.384 68.522 68.868 0.063 0.000 0.869 47 T HN 0.239 nan 8.240 nan 0.000 0.442 48 L N 1.118 122.360 121.223 0.031 0.000 1.997 48 L HA -0.181 4.158 4.340 -0.001 0.000 0.216 48 L C 2.663 179.579 176.870 0.077 0.000 1.074 48 L CA 1.232 56.102 54.840 0.050 0.000 0.763 48 L CB -1.025 41.061 42.059 0.045 0.000 0.890 48 L HN 0.111 nan 8.230 nan 0.000 0.434 49 V N -0.178 119.778 119.914 0.071 0.000 2.231 49 V HA -0.262 3.857 4.120 -0.001 0.000 0.250 49 V C -0.046 176.138 176.094 0.150 0.000 1.058 49 V CA 2.620 64.986 62.300 0.109 0.000 1.022 49 V CB -1.723 30.154 31.823 0.090 0.000 0.640 49 V HN 0.350 nan 8.190 nan 0.000 0.445 50 P HA -0.157 nan 4.420 nan 0.000 0.215 50 P C 1.721 179.177 177.300 0.261 0.000 1.157 50 P CA 2.151 65.394 63.100 0.238 0.000 0.868 50 P CB -0.230 31.647 31.700 0.296 0.000 0.788 51 A N -0.647 122.291 122.820 0.198 0.000 1.865 51 A HA -0.217 4.102 4.320 -0.001 0.000 0.217 51 A C 2.258 179.991 177.584 0.249 0.000 1.191 51 A CA 1.750 53.909 52.037 0.203 0.000 0.623 51 A CB -1.726 17.342 19.000 0.114 0.000 0.826 51 A HN 0.089 nan 8.150 nan 0.000 0.444 52 I N -0.306 120.365 120.570 0.169 0.000 2.099 52 I HA -0.297 3.872 4.170 -0.001 0.000 0.239 52 I C 2.933 179.145 176.117 0.158 0.000 1.066 52 I CA 1.255 62.636 61.300 0.135 0.000 1.324 52 I CB -0.426 37.638 38.000 0.106 0.000 1.037 52 I HN 0.353 nan 8.210 nan 0.000 0.401 53 A N 0.179 123.113 122.820 0.189 0.000 2.131 53 A HA -0.251 4.068 4.320 -0.001 0.000 0.220 53 A C 2.127 179.865 177.584 0.256 0.000 1.158 53 A CA 1.329 53.486 52.037 0.199 0.000 0.665 53 A CB -0.901 18.252 19.000 0.255 0.000 0.795 53 A HN 0.512 nan 8.150 nan 0.000 0.460 54 F N 1.837 121.875 119.950 0.148 0.000 2.074 54 F HA -0.147 4.380 4.527 -0.001 0.000 0.293 54 F C 2.581 178.457 175.800 0.126 0.000 1.116 54 F CA 2.369 60.459 58.000 0.149 0.000 1.212 54 F CB -0.858 38.212 39.000 0.116 0.000 0.998 54 F HN 0.267 nan 8.300 nan 0.000 0.471 55 T N -0.417 114.108 114.554 -0.048 0.000 2.821 55 T HA -0.185 4.165 4.350 -0.001 0.000 0.267 55 T C 2.000 176.604 174.700 -0.161 0.000 1.046 55 T CA 1.386 63.381 62.100 -0.175 0.000 1.139 55 T CB -0.418 68.462 68.868 0.021 0.000 0.871 55 T HN 0.186 nan 8.240 nan 0.000 0.454 56 M N 0.120 119.659 119.600 -0.101 0.000 2.296 56 M HA 0.081 4.560 4.480 -0.001 0.000 0.265 56 M C 1.880 178.018 176.300 -0.271 0.000 1.064 56 M CA 1.189 56.382 55.300 -0.179 0.000 1.109 56 M CB -1.021 31.464 32.600 -0.191 0.000 1.396 56 M HN 0.349 nan 8.290 nan 0.000 0.430 57 Y N -0.548 119.642 120.300 -0.183 0.000 2.395 57 Y HA -0.154 4.399 4.550 0.006 0.000 0.293 57 Y C 2.134 177.915 175.900 -0.199 0.000 1.123 57 Y CA 0.389 58.385 58.100 -0.174 0.000 1.227 57 Y CB 0.182 38.573 38.460 -0.116 0.000 1.012 57 Y HN 0.083 nan 8.280 nan 0.000 0.552 58 L N -0.430 120.698 121.223 -0.157 0.000 2.313 58 L HA -0.118 4.221 4.340 -0.001 0.000 0.214 58 L C 2.280 179.101 176.870 -0.081 0.000 1.119 58 L CA 1.753 56.488 54.840 -0.174 0.000 0.809 58 L CB -0.553 41.293 42.059 -0.356 0.000 0.933 58 L HN 0.138 nan 8.230 nan 0.000 0.449 59 S N -1.769 113.873 115.700 -0.095 0.000 2.425 59 S HA -0.091 4.378 4.470 -0.001 0.000 0.225 59 S C 1.907 176.492 174.600 -0.025 0.000 1.024 59 S CA 0.913 59.088 58.200 -0.041 0.000 0.951 59 S CB -0.458 62.713 63.200 -0.048 0.000 0.796 59 S HN 0.438 nan 8.310 nan 0.000 0.498 60 M N 0.607 120.168 119.600 -0.065 0.000 2.200 60 M HA 0.064 4.543 4.480 -0.001 0.000 0.265 60 M C 2.209 178.599 176.300 0.150 0.000 1.066 60 M CA 1.049 56.370 55.300 0.035 0.000 1.127 60 M CB -0.534 31.985 32.600 -0.135 0.000 1.379 60 M HN 0.361 nan 8.290 nan 0.000 0.420 61 L N 1.098 122.392 121.223 0.119 0.000 1.976 61 L HA -0.144 4.195 4.340 -0.001 0.000 0.209 61 L C 2.037 178.984 176.870 0.128 0.000 1.071 61 L CA 1.940 56.870 54.840 0.149 0.000 0.746 61 L CB -0.737 41.395 42.059 0.122 0.000 0.890 61 L HN 0.224 nan 8.230 nan 0.000 0.432 62 L N -0.467 120.806 121.223 0.083 0.000 2.362 62 L HA 0.046 4.386 4.340 -0.001 0.000 0.219 62 L C 1.678 178.600 176.870 0.087 0.000 1.134 62 L CA 0.840 55.722 54.840 0.070 0.000 0.807 62 L CB -0.774 41.315 42.059 0.050 0.000 0.927 62 L HN 0.696 nan 8.230 nan 0.000 0.447 63 G N -1.607 107.254 108.800 0.102 0.000 2.163 63 G HA2 -0.365 3.594 3.960 -0.001 0.000 0.213 63 G HA3 -0.365 3.594 3.960 -0.001 0.000 0.213 63 G C 0.528 175.480 174.900 0.087 0.000 0.991 63 G CA 0.204 45.353 45.100 0.081 0.000 0.653 63 G HN 0.353 nan 8.290 nan 0.000 0.518 64 Y N 1.197 121.494 120.300 -0.005 0.000 2.475 64 Y HA 0.371 4.911 4.550 -0.017 0.000 0.289 64 Y C 2.066 177.975 175.900 0.016 0.000 1.121 64 Y CA 1.596 59.725 58.100 0.048 0.000 1.257 64 Y CB 0.304 38.803 38.460 0.066 0.000 1.026 64 Y HN 0.259 nan 8.280 nan 0.000 0.555 65 G N 1.148 109.859 108.800 -0.147 0.000 3.959 65 G HA2 0.301 4.260 3.960 -0.001 0.000 0.298 65 G HA3 0.301 4.260 3.960 -0.001 0.000 0.298 65 G C -0.993 173.442 174.900 -0.775 0.000 1.211 65 G CA -0.254 44.342 45.100 -0.840 0.000 1.001 65 G HN 0.259 nan 8.290 nan 0.000 0.561 66 L N 0.302 121.253 121.223 -0.452 0.000 2.441 66 L HA 0.728 5.067 4.340 -0.001 0.000 0.270 66 L C -0.739 176.002 176.870 -0.214 0.000 0.973 66 L CA -0.427 54.090 54.840 -0.538 0.000 0.842 66 L CB 2.334 44.004 42.059 -0.648 0.000 1.239 66 L HN 0.078 nan 8.230 nan 0.000 0.406 67 T N 3.447 117.951 114.554 -0.083 0.000 2.807 67 T HA 0.683 5.032 4.350 -0.001 0.000 0.277 67 T C -0.874 173.812 174.700 -0.024 0.000 1.006 67 T CA -0.542 61.583 62.100 0.042 0.000 1.006 67 T CB 1.592 70.588 68.868 0.213 0.000 1.274 67 T HN 0.555 nan 8.240 nan 0.000 0.569 68 M N 1.631 121.228 119.600 -0.004 0.000 2.528 68 M HA 0.715 5.194 4.480 -0.001 0.000 0.321 68 M C -1.700 174.610 176.300 0.017 0.000 1.153 68 M CA -0.719 54.571 55.300 -0.018 0.000 0.951 68 M CB 1.977 34.556 32.600 -0.034 0.000 1.705 68 M HN 0.319 nan 8.290 nan 0.000 0.451 69 V N 4.444 124.371 119.914 0.022 0.000 2.567 69 V HA 0.456 4.575 4.120 -0.001 0.000 0.298 69 V C -2.566 173.557 176.094 0.048 0.000 1.047 69 V CA -1.413 60.948 62.300 0.102 0.000 0.880 69 V CB 1.967 33.951 31.823 0.268 0.000 1.009 69 V HN 0.685 nan 8.190 nan 0.000 0.429 70 P HA 0.444 nan 4.420 nan 0.000 0.280 70 P C -1.048 176.356 177.300 0.172 0.000 1.300 70 P CA 0.087 63.205 63.100 0.030 0.000 0.785 70 P CB -0.112 31.613 31.700 0.041 0.000 0.874 71 F N 0.428 120.409 119.950 0.052 0.000 2.672 71 F HA 0.630 5.155 4.527 -0.003 0.000 0.311 71 F C 0.712 176.556 175.800 0.074 0.000 1.113 71 F CA -0.421 57.633 58.000 0.089 0.000 0.996 71 F CB 0.713 39.789 39.000 0.127 0.000 1.286 71 F HN 0.478 nan 8.300 nan 0.000 0.441 72 G N 0.988 109.997 108.800 0.348 0.000 2.320 72 G HA2 0.192 4.151 3.960 -0.001 0.000 0.242 72 G HA3 0.192 4.151 3.960 -0.001 0.000 0.242 72 G C 1.268 176.148 174.900 -0.034 0.000 1.033 72 G CA 0.862 46.016 45.100 0.089 0.000 0.620 72 G HN 2.615 nan 8.290 nan 0.000 0.517 73 G N -0.589 108.193 108.800 -0.030 0.000 3.033 73 G HA2 0.250 4.209 3.960 -0.001 0.000 0.208 73 G HA3 0.250 4.209 3.960 -0.001 0.000 0.208 73 G C 0.043 174.903 174.900 -0.066 0.000 1.006 73 G CA 0.974 46.048 45.100 -0.044 0.000 0.808 73 G HN 1.585 nan 8.290 nan 0.000 0.499 74 E N 0.435 120.563 120.200 -0.119 0.000 2.431 74 E HA 0.586 4.935 4.350 -0.001 0.000 0.268 74 E C -0.724 175.754 176.600 -0.204 0.000 0.953 74 E CA -1.079 55.241 56.400 -0.133 0.000 0.810 74 E CB 0.506 30.135 29.700 -0.118 0.000 1.369 74 E HN 0.322 nan 8.360 nan 0.000 0.440 75 Q N 1.307 121.010 119.800 -0.162 0.000 2.288 75 Q HA 0.391 4.730 4.340 -0.001 0.000 0.258 75 Q C -0.591 175.275 176.000 -0.223 0.000 0.957 75 Q CA -0.435 55.265 55.803 -0.172 0.000 0.919 75 Q CB 0.412 29.091 28.738 -0.097 0.000 1.185 75 Q HN 0.289 nan 8.270 nan 0.000 0.408 76 N N 3.246 121.767 118.700 -0.299 0.000 2.370 76 N HA 0.451 5.190 4.740 -0.001 0.000 0.303 76 N C -2.737 172.715 175.510 -0.096 0.000 1.103 76 N CA -1.865 51.024 53.050 -0.268 0.000 0.848 76 N CB 1.759 39.900 38.487 -0.576 0.000 1.235 76 N HN 0.358 nan 8.380 nan 0.000 0.496 77 P HA 0.384 nan 4.420 nan 0.000 0.293 77 P C -0.637 176.664 177.300 0.002 0.000 1.313 77 P CA -0.223 62.842 63.100 -0.058 0.000 0.787 77 P CB 0.809 32.481 31.700 -0.047 0.000 0.910 78 I N 4.181 124.734 120.570 -0.030 0.000 2.468 78 I HA 0.188 4.357 4.170 -0.001 0.000 0.285 78 I C -0.398 175.718 176.117 -0.001 0.000 1.039 78 I CA -0.987 60.369 61.300 0.094 0.000 1.074 78 I CB 1.196 39.306 38.000 0.184 0.000 1.228 78 I HN 0.360 nan 8.210 nan 0.000 0.436 79 Y N 5.892 126.212 120.300 0.033 0.000 2.623 79 Y HA 0.023 4.570 4.550 -0.005 0.000 0.341 79 Y C 1.521 177.321 175.900 -0.167 0.000 1.292 79 Y CA -0.301 57.693 58.100 -0.177 0.000 1.840 79 Y CB 0.093 38.414 38.460 -0.232 0.000 1.865 79 Y HN 0.659 nan 8.280 nan 0.000 0.440 80 W N -0.248 121.136 121.300 0.139 0.000 2.436 80 W HA -0.218 4.461 4.660 0.031 0.000 0.261 80 W C 1.033 177.594 176.519 0.069 0.000 1.222 80 W CA 0.842 58.303 57.345 0.193 0.000 1.191 80 W CB -0.884 28.599 29.460 0.038 0.000 1.132 80 W HN 0.474 nan 8.180 nan 0.000 0.596 81 A N 1.706 124.097 122.820 -0.715 0.000 2.015 81 A HA -0.137 4.182 4.320 -0.001 0.000 0.219 81 A C 2.235 179.469 177.584 -0.583 0.000 1.163 81 A CA 1.331 52.919 52.037 -0.747 0.000 0.646 81 A CB -0.611 17.923 19.000 -0.777 0.000 0.806 81 A HN 0.347 nan 8.150 nan 0.000 0.448 82 R N -1.570 118.492 120.500 -0.729 0.000 2.062 82 R HA -0.125 4.214 4.340 -0.001 0.000 0.231 82 R C 1.956 177.293 176.300 -1.605 0.000 1.136 82 R CA 1.774 57.099 56.100 -1.293 0.000 0.948 82 R CB -0.619 28.751 30.300 -1.550 0.000 0.845 82 R HN 0.655 nan 8.270 nan 0.000 0.430 83 Y N 0.837 120.618 120.300 -0.866 0.000 2.241 83 Y HA -0.237 4.308 4.550 -0.008 0.000 0.286 83 Y C 2.554 178.288 175.900 -0.276 0.000 1.166 83 Y CA 1.109 58.906 58.100 -0.506 0.000 1.203 83 Y CB -0.395 37.991 38.460 -0.123 0.000 0.977 83 Y HN 0.181 nan 8.280 nan 0.000 0.529 84 A N -0.065 122.715 122.820 -0.066 0.000 1.873 84 A HA -0.207 4.113 4.320 -0.001 0.000 0.215 84 A C 1.884 179.458 177.584 -0.016 0.000 1.186 84 A CA 1.713 53.789 52.037 0.065 0.000 0.616 84 A CB -0.892 18.227 19.000 0.198 0.000 0.823 84 A HN 0.430 nan 8.150 nan 0.000 0.442 85 D N -0.639 119.618 120.400 -0.238 0.000 2.156 85 D HA -0.230 4.409 4.640 -0.001 0.000 0.190 85 D C 1.790 178.067 176.300 -0.039 0.000 0.998 85 D CA 2.012 55.888 54.000 -0.207 0.000 0.842 85 D CB -0.318 40.190 40.800 -0.487 0.000 0.974 85 D HN 0.588 nan 8.370 nan 0.000 0.447 86 W N 0.289 121.530 121.300 -0.098 0.000 2.392 86 W HA -0.035 4.628 4.660 0.006 0.000 0.279 86 W C 2.188 178.648 176.519 -0.099 0.000 1.225 86 W CA -0.087 57.172 57.345 -0.144 0.000 1.233 86 W CB -1.544 27.761 29.460 -0.257 0.000 1.122 86 W HN 0.146 nan 8.180 nan 0.000 0.561 87 L N -0.748 120.518 121.223 0.071 0.000 2.261 87 L HA -0.170 4.170 4.340 -0.001 0.000 0.216 87 L C 1.687 178.382 176.870 -0.292 0.000 1.114 87 L CA 1.886 56.664 54.840 -0.104 0.000 0.777 87 L CB -0.632 41.318 42.059 -0.181 0.000 0.910 87 L HN -0.212 nan 8.230 nan 0.000 0.440 88 F N -2.635 117.363 119.950 0.080 0.000 2.667 88 F HA 0.111 4.615 4.527 -0.037 0.000 0.288 88 F C 2.202 178.054 175.800 0.087 0.000 1.086 88 F CA 0.766 58.812 58.000 0.076 0.000 1.297 88 F CB -0.600 38.437 39.000 0.063 0.000 1.059 88 F HN -0.179 nan 8.300 nan 0.000 0.624 89 T N -0.325 114.386 114.554 0.262 0.000 2.614 89 T HA -0.202 4.147 4.350 -0.001 0.000 0.263 89 T C 2.262 177.063 174.700 0.168 0.000 1.055 89 T CA 2.515 64.735 62.100 0.201 0.000 1.162 89 T CB -0.877 68.100 68.868 0.183 0.000 0.863 89 T HN 0.404 nan 8.240 nan 0.000 0.414 90 T N 1.091 115.712 114.554 0.112 0.000 2.680 90 T HA -0.158 4.191 4.350 -0.001 0.000 0.268 90 T C -0.792 174.035 174.700 0.211 0.000 1.033 90 T CA 1.555 63.718 62.100 0.104 0.000 1.152 90 T CB -1.720 67.116 68.868 -0.053 0.000 0.859 90 T HN 0.315 nan 8.240 nan 0.000 0.452 91 P HA 0.162 nan 4.420 nan 0.000 0.217 91 P C 1.726 179.127 177.300 0.168 0.000 1.154 91 P CA 0.248 63.443 63.100 0.158 0.000 0.841 91 P CB -0.162 31.608 31.700 0.115 0.000 0.788 92 L N -1.098 120.232 121.223 0.177 0.000 1.970 92 L HA -0.185 4.154 4.340 -0.001 0.000 0.212 92 L C 2.303 179.268 176.870 0.158 0.000 1.071 92 L CA 1.751 56.683 54.840 0.154 0.000 0.751 92 L CB -1.704 40.444 42.059 0.149 0.000 0.889 92 L HN -0.097 nan 8.230 nan 0.000 0.432 93 L N -1.287 120.047 121.223 0.185 0.000 2.064 93 L HA -0.281 4.058 4.340 -0.001 0.000 0.216 93 L C 2.370 179.372 176.870 0.220 0.000 1.077 93 L CA 1.640 56.608 54.840 0.214 0.000 0.766 93 L CB -0.709 41.517 42.059 0.277 0.000 0.890 93 L HN 0.201 nan 8.230 nan 0.000 0.435 94 L N -1.533 119.830 121.223 0.233 0.000 2.046 94 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 94 L C 2.311 179.280 176.870 0.164 0.000 1.077 94 L CA 1.610 56.560 54.840 0.185 0.000 0.747 94 L CB -0.790 41.382 42.059 0.189 0.000 0.896 94 L HN 0.328 nan 8.230 nan 0.000 0.432 95 L N -0.809 120.499 121.223 0.142 0.000 2.131 95 L HA -0.037 4.302 4.340 -0.001 0.000 0.210 95 L C 2.172 179.105 176.870 0.104 0.000 1.092 95 L CA 1.839 56.740 54.840 0.102 0.000 0.759 95 L CB -1.126 40.979 42.059 0.076 0.000 0.903 95 L HN 0.254 nan 8.230 nan 0.000 0.435 96 G N -0.175 108.713 108.800 0.147 0.000 2.604 96 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.216 96 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.216 96 G C 1.426 176.467 174.900 0.234 0.000 1.265 96 G CA 1.088 46.316 45.100 0.213 0.000 0.804 96 G HN 0.347 nan 8.290 nan 0.000 0.579 97 L N 1.709 123.051 121.223 0.199 0.000 2.021 97 L HA -0.144 4.195 4.340 -0.001 0.000 0.215 97 L C 3.365 180.287 176.870 0.086 0.000 1.074 97 L CA 2.149 57.108 54.840 0.200 0.000 0.760 97 L CB -0.950 41.307 42.059 0.331 0.000 0.889 97 L HN 0.334 nan 8.230 nan 0.000 0.433 98 A N -0.645 122.242 122.820 0.113 0.000 1.849 98 A HA -0.226 4.093 4.320 -0.001 0.000 0.217 98 A C 2.121 179.650 177.584 -0.091 0.000 1.202 98 A CA 1.998 54.007 52.037 -0.046 0.000 0.629 98 A CB -1.038 18.000 19.000 0.063 0.000 0.834 98 A HN 0.299 nan 8.150 nan 0.000 0.447 99 L N -0.882 120.334 121.223 -0.012 0.000 2.263 99 L HA -0.158 4.181 4.340 -0.001 0.000 0.216 99 L C 2.295 179.220 176.870 0.092 0.000 1.111 99 L CA 1.281 56.103 54.840 -0.030 0.000 0.773 99 L CB -1.140 40.825 42.059 -0.156 0.000 0.906 99 L HN 0.459 nan 8.230 nan 0.000 0.439 100 L N -0.330 120.995 121.223 0.171 0.000 2.027 100 L HA -0.088 4.251 4.340 -0.001 0.000 0.206 100 L C 1.804 178.664 176.870 -0.016 0.000 1.074 100 L CA 1.581 56.529 54.840 0.179 0.000 0.745 100 L CB -0.303 41.786 42.059 0.050 0.000 0.898 100 L HN 0.209 nan 8.230 nan 0.000 0.433 101 V N -2.550 117.262 119.914 -0.169 0.000 3.110 101 V HA 0.278 4.397 4.120 -0.001 0.000 0.368 101 V C 0.100 176.079 176.094 -0.190 0.000 1.332 101 V CA -0.287 61.883 62.300 -0.217 0.000 1.287 101 V CB -1.420 30.181 31.823 -0.370 0.000 1.277 101 V HN 0.564 nan 8.190 nan 0.000 0.502 102 D N 1.386 121.716 120.400 -0.116 0.000 4.055 102 D HA -0.071 4.568 4.640 -0.001 0.000 0.198 102 D C 0.340 176.572 176.300 -0.113 0.000 1.089 102 D CA 1.197 55.143 54.000 -0.090 0.000 1.033 102 D CB -0.484 40.282 40.800 -0.056 0.000 0.876 102 D HN 1.047 nan 8.370 nan 0.000 0.468 103 A N 3.710 126.460 122.820 -0.116 0.000 2.282 103 A HA 0.597 4.916 4.320 -0.001 0.000 0.324 103 A C -0.310 177.249 177.584 -0.043 0.000 1.119 103 A CA -0.781 51.199 52.037 -0.095 0.000 0.880 103 A CB 0.837 19.769 19.000 -0.114 0.000 1.294 103 A HN 0.505 nan 8.150 nan 0.000 0.493 104 D N 0.379 120.768 120.400 -0.019 0.000 2.345 104 D HA 0.159 4.799 4.640 -0.001 0.000 0.247 104 D C 0.630 176.937 176.300 0.012 0.000 1.108 104 D CA -0.116 53.883 54.000 -0.002 0.000 0.894 104 D CB 0.913 41.718 40.800 0.008 0.000 1.203 104 D HN 0.588 nan 8.370 nan 0.000 0.430 105 Q N 0.873 120.679 119.800 0.010 0.000 2.376 105 Q HA -0.127 4.213 4.340 -0.001 0.000 0.211 105 Q C 1.790 177.810 176.000 0.032 0.000 0.986 105 Q CA 1.230 57.044 55.803 0.018 0.000 0.886 105 Q CB -0.037 28.709 28.738 0.013 0.000 0.927 105 Q HN 0.713 nan 8.270 nan 0.000 0.457 106 G N -0.047 108.774 108.800 0.035 0.000 2.395 106 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.214 106 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.214 106 G C 1.459 176.401 174.900 0.069 0.000 1.177 106 G CA 1.145 46.273 45.100 0.047 0.000 0.794 106 G HN 0.476 nan 8.290 nan 0.000 0.532 107 T N -0.391 114.206 114.554 0.072 0.000 3.035 107 T HA 0.156 4.505 4.350 -0.001 0.000 0.268 107 T C 2.267 177.034 174.700 0.112 0.000 1.109 107 T CA 0.513 62.675 62.100 0.102 0.000 1.119 107 T CB -0.060 68.867 68.868 0.098 0.000 0.900 107 T HN 0.264 nan 8.240 nan 0.000 0.503 108 I N 0.515 121.135 120.570 0.084 0.000 2.188 108 I HA 0.024 4.193 4.170 -0.001 0.000 0.237 108 I C 2.377 178.546 176.117 0.087 0.000 1.073 108 I CA 0.651 62.002 61.300 0.085 0.000 1.359 108 I CB -0.475 37.558 38.000 0.055 0.000 1.083 108 I HN 0.169 nan 8.210 nan 0.000 0.412 109 L N 1.633 122.898 121.223 0.069 0.000 2.081 109 L HA -0.210 4.129 4.340 -0.001 0.000 0.212 109 L C 2.435 179.351 176.870 0.077 0.000 1.080 109 L CA 2.106 56.984 54.840 0.063 0.000 0.754 109 L CB -0.884 41.203 42.059 0.048 0.000 0.893 109 L HN 0.234 nan 8.230 nan 0.000 0.433 110 A N -0.612 122.267 122.820 0.099 0.000 1.835 110 A HA -0.173 4.146 4.320 -0.001 0.000 0.215 110 A C 2.194 179.880 177.584 0.171 0.000 1.199 110 A CA 1.878 53.995 52.037 0.133 0.000 0.615 110 A CB -1.129 17.980 19.000 0.182 0.000 0.838 110 A HN 0.419 nan 8.150 nan 0.000 0.444 111 L N -0.166 121.165 121.223 0.181 0.000 1.956 111 L HA -0.182 4.157 4.340 -0.001 0.000 0.216 111 L C 2.600 179.555 176.870 0.141 0.000 1.073 111 L CA 2.063 57.007 54.840 0.174 0.000 0.762 111 L CB -0.914 41.230 42.059 0.141 0.000 0.889 111 L HN 0.219 nan 8.230 nan 0.000 0.433 112 V N -0.095 119.889 119.914 0.116 0.000 2.215 112 V HA -0.365 3.754 4.120 -0.001 0.000 0.249 112 V C 2.535 178.678 176.094 0.081 0.000 1.054 112 V CA 2.278 64.637 62.300 0.099 0.000 1.012 112 V CB -1.631 30.242 31.823 0.083 0.000 0.639 112 V HN 0.665 nan 8.190 nan 0.000 0.448 113 G N -0.946 107.893 108.800 0.065 0.000 2.469 113 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.219 113 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.219 113 G C 1.743 176.668 174.900 0.041 0.000 1.150 113 G CA 1.442 46.567 45.100 0.042 0.000 0.763 113 G HN 0.716 nan 8.290 nan 0.000 0.561 114 A N 1.250 124.111 122.820 0.069 0.000 1.865 114 A HA -0.167 4.152 4.320 -0.001 0.000 0.217 114 A C 2.165 179.801 177.584 0.086 0.000 1.191 114 A CA 2.226 54.308 52.037 0.074 0.000 0.623 114 A CB -0.737 18.381 19.000 0.196 0.000 0.826 114 A HN 0.448 nan 8.150 nan 0.000 0.444 115 D N -0.127 120.342 120.400 0.115 0.000 2.158 115 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 115 D C 1.944 178.283 176.300 0.064 0.000 0.995 115 D CA 1.794 55.864 54.000 0.117 0.000 0.846 115 D CB -0.590 40.301 40.800 0.151 0.000 0.941 115 D HN 0.343 nan 8.370 nan 0.000 0.456 116 G N 0.863 109.687 108.800 0.041 0.000 2.422 116 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.218 116 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.218 116 G C 2.036 176.935 174.900 -0.001 0.000 1.146 116 G CA 0.608 45.711 45.100 0.005 0.000 0.769 116 G HN 0.398 nan 8.290 nan 0.000 0.547 117 I N 0.276 120.850 120.570 0.006 0.000 2.439 117 I HA -0.086 4.083 4.170 -0.001 0.000 0.251 117 I C 2.694 178.814 176.117 0.004 0.000 1.139 117 I CA 0.717 62.018 61.300 0.001 0.000 1.438 117 I CB -0.184 37.812 38.000 -0.007 0.000 1.085 117 I HN 0.237 nan 8.210 nan 0.000 0.427 118 M N 1.010 120.616 119.600 0.009 0.000 2.059 118 M HA -0.213 4.266 4.480 -0.001 0.000 0.259 118 M C 2.299 178.596 176.300 -0.006 0.000 1.072 118 M CA 2.065 57.362 55.300 -0.006 0.000 1.117 118 M CB 0.067 32.676 32.600 0.015 0.000 1.320 118 M HN 0.057 nan 8.290 nan 0.000 0.408 119 I N 0.238 120.821 120.570 0.022 0.000 2.286 119 I HA -0.115 4.055 4.170 -0.001 0.000 0.245 119 I C 2.665 178.814 176.117 0.052 0.000 1.104 119 I CA 1.533 62.879 61.300 0.077 0.000 1.397 119 I CB -2.119 35.936 38.000 0.093 0.000 1.072 119 I HN 0.446 nan 8.210 nan 0.000 0.417 120 G N 0.398 109.194 108.800 -0.006 0.000 2.421 120 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.216 120 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.216 120 G C 1.726 176.566 174.900 -0.099 0.000 1.171 120 G CA 1.421 46.489 45.100 -0.053 0.000 0.775 120 G HN 0.271 nan 8.290 nan 0.000 0.543 121 T N 0.753 115.269 114.554 -0.062 0.000 2.746 121 T HA -0.038 4.311 4.350 -0.001 0.000 0.267 121 T C 2.482 177.122 174.700 -0.101 0.000 1.039 121 T CA 1.678 63.744 62.100 -0.057 0.000 1.142 121 T CB -0.624 68.299 68.868 0.092 0.000 0.866 121 T HN 0.362 nan 8.240 nan 0.000 0.444 122 G N 1.563 110.325 108.800 -0.063 0.000 2.446 122 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.217 122 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.217 122 G C 1.514 176.338 174.900 -0.127 0.000 1.168 122 G CA 1.017 46.069 45.100 -0.081 0.000 0.771 122 G HN 0.425 nan 8.290 nan 0.000 0.551 123 L N 0.918 122.042 121.223 -0.166 0.000 1.990 123 L HA -0.096 4.243 4.340 -0.001 0.000 0.213 123 L C 2.980 179.612 176.870 -0.397 0.000 1.072 123 L CA 1.641 56.235 54.840 -0.409 0.000 0.755 123 L CB -0.845 41.092 42.059 -0.204 0.000 0.889 123 L HN 0.103 nan 8.230 nan 0.000 0.432 124 V N 0.268 119.933 119.914 -0.414 0.000 2.282 124 V HA -0.305 3.814 4.120 -0.001 0.000 0.249 124 V C 2.615 178.341 176.094 -0.613 0.000 1.057 124 V CA 1.931 63.870 62.300 -0.602 0.000 1.032 124 V CB -1.683 29.530 31.823 -1.017 0.000 0.645 124 V HN 0.685 nan 8.190 nan 0.000 0.447 125 G N -0.311 108.197 108.800 -0.487 0.000 2.514 125 G HA2 -0.290 3.669 3.960 -0.001 0.000 0.217 125 G HA3 -0.290 3.669 3.960 -0.001 0.000 0.217 125 G C 1.757 176.666 174.900 0.014 0.000 1.198 125 G CA 1.151 46.183 45.100 -0.114 0.000 0.780 125 G HN 0.668 nan 8.290 nan 0.000 0.565 126 A N -0.177 122.694 122.820 0.086 0.000 2.148 126 A HA 0.058 4.377 4.320 -0.001 0.000 0.222 126 A C 2.214 179.756 177.584 -0.070 0.000 1.161 126 A CA 1.415 53.475 52.037 0.038 0.000 0.662 126 A CB -0.261 18.575 19.000 -0.274 0.000 0.799 126 A HN 0.408 nan 8.150 nan 0.000 0.466 127 L N -0.408 120.736 121.223 -0.131 0.000 2.766 127 L HA 0.083 4.422 4.340 -0.001 0.000 0.242 127 L C 0.801 177.644 176.870 -0.046 0.000 1.136 127 L CA 0.275 55.069 54.840 -0.078 0.000 0.933 127 L CB 0.195 42.179 42.059 -0.126 0.000 1.241 127 L HN 0.395 nan 8.230 nan 0.000 0.522 128 T N -2.686 111.827 114.554 -0.068 0.000 2.916 128 T HA 0.091 4.440 4.350 -0.001 0.000 0.303 128 T C 0.816 175.567 174.700 0.085 0.000 1.025 128 T CA -0.414 61.699 62.100 0.022 0.000 1.142 128 T CB 1.426 70.361 68.868 0.112 0.000 0.947 128 T HN 0.006 nan 8.240 nan 0.000 0.544 129 K N 1.617 122.109 120.400 0.153 0.000 2.305 129 K HA 0.203 4.522 4.320 -0.001 0.000 0.199 129 K C 0.327 177.080 176.600 0.255 0.000 1.047 129 K CA 0.127 56.547 56.287 0.223 0.000 0.976 129 K CB 0.208 32.813 32.500 0.177 0.000 0.765 129 K HN 0.506 nan 8.250 nan 0.000 0.474 130 V N 2.633 122.688 119.914 0.235 0.000 2.368 130 V HA 0.026 4.145 4.120 -0.001 0.000 0.266 130 V C 0.707 176.888 176.094 0.145 0.000 1.045 130 V CA -0.638 61.775 62.300 0.188 0.000 0.899 130 V CB 0.313 32.213 31.823 0.128 0.000 1.006 130 V HN 0.174 nan 8.190 nan 0.000 0.470 131 Y N 4.771 125.108 120.300 0.062 0.000 1.888 131 Y HA -0.408 4.141 4.550 -0.001 0.000 0.236 131 Y C 2.678 178.622 175.900 0.074 0.000 1.145 131 Y CA 2.636 60.775 58.100 0.063 0.000 1.055 131 Y CB -0.617 37.932 38.460 0.148 0.000 0.893 131 Y HN 0.630 nan 8.280 nan 0.000 0.506 132 S N -0.813 114.911 115.700 0.041 0.000 2.408 132 S HA -0.334 4.135 4.470 -0.001 0.000 0.241 132 S C 1.708 176.314 174.600 0.009 0.000 1.080 132 S CA 1.991 60.155 58.200 -0.061 0.000 1.109 132 S CB -0.845 62.215 63.200 -0.234 0.000 0.966 132 S HN 0.587 nan 8.310 nan 0.000 0.449 133 Y N 1.465 121.819 120.300 0.089 0.000 2.181 133 Y HA -0.036 4.513 4.550 -0.001 0.000 0.288 133 Y C 2.380 178.349 175.900 0.116 0.000 1.146 133 Y CA 0.595 58.748 58.100 0.090 0.000 1.164 133 Y CB -0.900 37.652 38.460 0.154 0.000 0.982 133 Y HN 0.209 nan 8.280 nan 0.000 0.515 134 R N -0.668 119.916 120.500 0.141 0.000 2.159 134 R HA -0.261 4.078 4.340 -0.001 0.000 0.252 134 R C 1.968 178.272 176.300 0.006 0.000 1.144 134 R CA 2.329 58.410 56.100 -0.032 0.000 0.961 134 R CB -1.113 28.840 30.300 -0.578 0.000 0.877 134 R HN 0.306 nan 8.270 nan 0.000 0.444 135 F N -0.098 119.947 119.950 0.159 0.000 2.502 135 F HA -0.064 4.464 4.527 0.003 0.000 0.298 135 F C 2.316 178.249 175.800 0.222 0.000 1.111 135 F CA 0.459 58.582 58.000 0.205 0.000 1.445 135 F CB -0.303 38.700 39.000 0.006 0.000 1.081 135 F HN -0.201 nan 8.300 nan 0.000 0.558 136 V N -1.222 118.838 119.914 0.243 0.000 2.307 136 V HA -0.281 3.838 4.120 -0.001 0.000 0.245 136 V C 2.010 178.074 176.094 -0.049 0.000 1.045 136 V CA 1.633 63.952 62.300 0.030 0.000 1.024 136 V CB -0.867 30.864 31.823 -0.154 0.000 0.651 136 V HN 0.387 nan 8.190 nan 0.000 0.449 137 W N -1.138 120.219 121.300 0.096 0.000 2.363 137 W HA -0.180 4.491 4.660 0.017 0.000 0.296 137 W C 2.440 178.940 176.519 -0.030 0.000 1.212 137 W CA 1.106 58.457 57.345 0.010 0.000 1.260 137 W CB -0.638 28.817 29.460 -0.009 0.000 1.131 137 W HN 0.333 nan 8.180 nan 0.000 0.530 138 W N 1.306 122.645 121.300 0.064 0.000 2.321 138 W HA -0.310 4.349 4.660 -0.002 0.000 0.306 138 W C 2.382 178.878 176.519 -0.038 0.000 1.217 138 W CA 3.180 60.449 57.345 -0.126 0.000 1.257 138 W CB -0.698 28.770 29.460 0.014 0.000 1.145 138 W HN -0.117 nan 8.180 nan 0.000 0.509 139 A N 0.177 123.106 122.820 0.181 0.000 1.877 139 A HA -0.181 4.138 4.320 -0.001 0.000 0.216 139 A C 2.012 179.512 177.584 -0.140 0.000 1.186 139 A CA 2.116 54.164 52.037 0.019 0.000 0.620 139 A CB -1.036 18.050 19.000 0.143 0.000 0.822 139 A HN 0.372 nan 8.150 nan 0.000 0.443 140 I N 0.802 121.319 120.570 -0.089 0.000 2.142 140 I HA -0.276 3.894 4.170 -0.001 0.000 0.240 140 I C 2.915 178.968 176.117 -0.106 0.000 1.078 140 I CA 1.632 62.882 61.300 -0.084 0.000 1.343 140 I CB -0.435 37.537 38.000 -0.047 0.000 1.046 140 I HN 0.469 nan 8.210 nan 0.000 0.405 141 S N 0.233 115.861 115.700 -0.120 0.000 2.374 141 S HA -0.238 4.231 4.470 -0.001 0.000 0.227 141 S C 1.998 176.445 174.600 -0.254 0.000 1.037 141 S CA 2.020 60.118 58.200 -0.169 0.000 1.024 141 S CB -1.358 61.700 63.200 -0.236 0.000 0.861 141 S HN 0.435 nan 8.310 nan 0.000 0.456 142 T N 3.193 117.486 114.554 -0.436 0.000 2.635 142 T HA -0.087 4.262 4.350 -0.001 0.000 0.267 142 T C 2.259 176.829 174.700 -0.216 0.000 1.040 142 T CA 1.642 63.467 62.100 -0.459 0.000 1.156 142 T CB -1.076 67.358 68.868 -0.724 0.000 0.863 142 T HN 0.650 nan 8.240 nan 0.000 0.430 143 A N 1.602 124.322 122.820 -0.166 0.000 1.917 143 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 143 A C 2.641 180.218 177.584 -0.013 0.000 1.182 143 A CA 2.137 54.128 52.037 -0.076 0.000 0.633 143 A CB -1.160 17.796 19.000 -0.073 0.000 0.819 143 A HN 0.570 nan 8.150 nan 0.000 0.448 144 A N -1.232 121.572 122.820 -0.027 0.000 2.015 144 A HA -0.011 4.308 4.320 -0.001 0.000 0.219 144 A C 2.183 179.827 177.584 0.100 0.000 1.163 144 A CA 1.643 53.701 52.037 0.034 0.000 0.646 144 A CB -0.422 18.581 19.000 0.004 0.000 0.806 144 A HN 0.611 nan 8.150 nan 0.000 0.448 145 M N -0.787 118.832 119.600 0.032 0.000 2.334 145 M HA 0.095 4.574 4.480 -0.001 0.000 0.266 145 M C 1.536 177.875 176.300 0.065 0.000 1.082 145 M CA 1.174 56.511 55.300 0.061 0.000 1.141 145 M CB -0.191 32.413 32.600 0.007 0.000 1.380 145 M HN 0.391 nan 8.290 nan 0.000 0.440 146 L N -0.602 120.645 121.223 0.040 0.000 2.217 146 L HA -0.182 4.158 4.340 -0.001 0.000 0.211 146 L C 2.389 179.313 176.870 0.090 0.000 1.107 146 L CA 0.928 55.794 54.840 0.043 0.000 0.783 146 L CB -0.690 41.373 42.059 0.007 0.000 0.919 146 L HN 0.353 nan 8.230 nan 0.000 0.442 147 Y N 0.302 120.610 120.300 0.013 0.000 2.243 147 Y HA -0.172 4.377 4.550 -0.002 0.000 0.293 147 Y C 2.402 178.356 175.900 0.090 0.000 1.124 147 Y CA 1.090 59.221 58.100 0.052 0.000 1.159 147 Y CB 0.165 38.633 38.460 0.014 0.000 1.008 147 Y HN -0.090 nan 8.280 nan 0.000 0.527 148 I N 0.663 121.287 120.570 0.090 0.000 2.039 148 I HA -0.365 3.804 4.170 -0.001 0.000 0.233 148 I C 2.472 178.471 176.117 -0.197 0.000 1.040 148 I CA 1.779 63.055 61.300 -0.040 0.000 1.308 148 I CB -1.442 36.583 38.000 0.042 0.000 1.035 148 I HN 0.344 nan 8.210 nan 0.000 0.392 149 L N -0.462 120.680 121.223 -0.135 0.000 2.064 149 L HA -0.344 3.995 4.340 -0.001 0.000 0.216 149 L C 2.688 179.495 176.870 -0.103 0.000 1.077 149 L CA 1.924 56.665 54.840 -0.165 0.000 0.766 149 L CB -1.029 40.999 42.059 -0.051 0.000 0.890 149 L HN 0.306 nan 8.230 nan 0.000 0.435 150 Y N 0.496 120.697 120.300 -0.165 0.000 2.030 150 Y HA -0.342 4.206 4.550 -0.003 0.000 0.274 150 Y C 2.570 178.411 175.900 -0.097 0.000 1.153 150 Y CA 2.235 60.284 58.100 -0.084 0.000 1.115 150 Y CB -0.313 38.065 38.460 -0.137 0.000 0.969 150 Y HN -0.165 nan 8.280 nan 0.000 0.488 151 V N 1.055 120.788 119.914 -0.301 0.000 2.324 151 V HA -0.379 3.740 4.120 -0.001 0.000 0.250 151 V C 2.457 178.318 176.094 -0.388 0.000 1.060 151 V CA 2.044 64.141 62.300 -0.339 0.000 1.042 151 V CB -0.951 30.701 31.823 -0.284 0.000 0.650 151 V HN 0.569 nan 8.190 nan 0.000 0.450 152 L N -1.546 119.309 121.223 -0.614 0.000 1.956 152 L HA -0.222 4.117 4.340 -0.001 0.000 0.216 152 L C 2.229 178.748 176.870 -0.584 0.000 1.073 152 L CA 2.196 56.390 54.840 -1.077 0.000 0.762 152 L CB -0.346 41.201 42.059 -0.854 0.000 0.889 152 L HN 0.339 nan 8.230 nan 0.000 0.433 153 F N 0.332 120.004 119.950 -0.464 0.000 1.982 153 F HA -0.212 4.314 4.527 -0.002 0.000 0.299 153 F C 0.865 176.439 175.800 -0.377 0.000 1.290 153 F CA 0.803 58.552 58.000 -0.420 0.000 1.182 153 F CB -0.474 38.234 39.000 -0.486 0.000 0.951 153 F HN -0.153 nan 8.300 nan 0.000 0.513 154 F N 1.464 121.490 119.950 0.127 0.000 2.494 154 F HA 0.198 4.724 4.527 -0.002 0.000 0.314 154 F C 1.079 176.788 175.800 -0.152 0.000 1.275 154 F CA 0.985 58.944 58.000 -0.068 0.000 0.979 154 F CB -0.643 38.175 39.000 -0.303 0.000 1.332 154 F HN 0.383 nan 8.300 nan 0.000 0.638 155 G N 0.536 109.375 108.800 0.066 0.000 4.460 155 G HA2 -0.166 3.793 3.960 -0.001 0.000 0.182 155 G HA3 -0.166 3.793 3.960 -0.001 0.000 0.182 155 G C 0.297 175.316 174.900 0.199 0.000 1.512 155 G CA -0.591 44.593 45.100 0.140 0.000 0.856 155 G HN 0.121 nan 8.290 nan 0.000 0.289 156 F N 3.111 122.956 119.950 -0.175 0.000 2.703 156 F HA 0.466 4.991 4.527 -0.003 0.000 0.299 156 F C 1.823 177.484 175.800 -0.231 0.000 1.229 156 F CA 1.138 59.027 58.000 -0.184 0.000 1.430 156 F CB -0.145 38.735 39.000 -0.201 0.000 1.053 156 F HN 0.195 nan 8.300 nan 0.000 0.513 157 T N -2.255 112.267 114.554 -0.054 0.000 3.388 157 T HA -0.018 4.331 4.350 -0.001 0.000 0.254 157 T C 1.999 176.655 174.700 -0.072 0.000 1.002 157 T CA 0.846 62.861 62.100 -0.141 0.000 1.164 157 T CB -0.280 68.435 68.868 -0.256 0.000 1.184 157 T HN 0.227 nan 8.240 nan 0.000 0.399 158 S N 2.255 117.939 115.700 -0.027 0.000 2.355 158 S HA -0.027 4.442 4.470 -0.001 0.000 0.210 158 S C 1.876 176.461 174.600 -0.024 0.000 1.035 158 S CA 1.141 59.339 58.200 -0.004 0.000 1.011 158 S CB -0.689 62.533 63.200 0.036 0.000 1.000 158 S HN 0.337 nan 8.310 nan 0.000 0.423 159 K N 1.970 122.357 120.400 -0.020 0.000 2.589 159 K HA 0.034 4.353 4.320 -0.001 0.000 0.195 159 K C 0.565 177.107 176.600 -0.098 0.000 1.040 159 K CA 0.749 57.005 56.287 -0.052 0.000 0.950 159 K CB -0.433 32.035 32.500 -0.054 0.000 0.781 159 K HN 0.524 nan 8.250 nan 0.000 0.486 160 A N 0.415 123.180 122.820 -0.091 0.000 2.985 160 A HA 0.178 4.497 4.320 -0.001 0.000 0.303 160 A C 0.504 178.038 177.584 -0.083 0.000 1.048 160 A CA -0.583 51.386 52.037 -0.113 0.000 1.016 160 A CB 0.217 19.143 19.000 -0.123 0.000 1.118 160 A HN 0.407 nan 8.150 nan 0.000 0.529 161 E N -1.003 119.157 120.200 -0.065 0.000 3.590 161 E HA 0.073 4.422 4.350 -0.001 0.000 0.223 161 E C 0.013 176.588 176.600 -0.042 0.000 1.195 161 E CA 0.175 56.543 56.400 -0.052 0.000 1.670 161 E CB 0.400 30.074 29.700 -0.043 0.000 1.578 161 E HN 0.322 nan 8.360 nan 0.000 0.763 162 S N 2.119 117.798 115.700 -0.036 0.000 3.911 162 S HA 0.044 4.513 4.470 -0.001 0.000 0.188 162 S C 0.247 174.828 174.600 -0.032 0.000 1.147 162 S CA 0.549 58.732 58.200 -0.029 0.000 0.961 162 S CB -0.288 62.898 63.200 -0.024 0.000 1.582 162 S HN 0.234 nan 8.310 nan 0.000 0.458 163 M N 0.365 119.945 119.600 -0.033 0.000 1.582 163 M HA 0.331 4.810 4.480 -0.001 0.000 0.547 163 M C 0.096 176.379 176.300 -0.029 0.000 2.220 163 M CA -0.306 54.975 55.300 -0.032 0.000 0.731 163 M CB -0.289 32.287 32.600 -0.041 0.000 4.166 163 M HN 0.101 nan 8.290 nan 0.000 0.884 164 R N 1.612 122.093 120.500 -0.032 0.000 2.652 164 R HA 0.307 4.646 4.340 -0.001 0.000 0.272 164 R C -1.573 174.710 176.300 -0.029 0.000 1.162 164 R CA -1.173 54.909 56.100 -0.029 0.000 1.199 164 R CB -0.717 29.564 30.300 -0.032 0.000 1.166 164 R HN 0.338 nan 8.270 nan 0.000 0.597 165 P HA -0.136 nan 4.420 nan 0.000 0.213 165 P C 0.628 177.910 177.300 -0.030 0.000 1.170 165 P CA 1.431 64.516 63.100 -0.025 0.000 0.889 165 P CB 0.146 31.834 31.700 -0.021 0.000 0.782 166 E N 0.035 120.215 120.200 -0.033 0.000 2.347 166 E HA -0.038 4.311 4.350 -0.001 0.000 0.196 166 E C 1.966 178.538 176.600 -0.046 0.000 1.008 166 E CA 0.270 56.648 56.400 -0.037 0.000 0.852 166 E CB -1.240 28.437 29.700 -0.038 0.000 0.783 166 E HN -0.105 nan 8.360 nan 0.000 0.505 167 V N 2.194 122.079 119.914 -0.048 0.000 2.232 167 V HA -0.441 3.678 4.120 -0.001 0.000 0.254 167 V C 2.575 178.631 176.094 -0.063 0.000 1.058 167 V CA 2.632 64.897 62.300 -0.057 0.000 1.048 167 V CB -1.075 30.715 31.823 -0.055 0.000 0.668 167 V HN 0.596 nan 8.190 nan 0.000 0.462 168 A N -0.336 122.449 122.820 -0.058 0.000 2.076 168 A HA -0.203 4.116 4.320 -0.001 0.000 0.220 168 A C 2.379 179.923 177.584 -0.066 0.000 1.160 168 A CA 2.460 54.458 52.037 -0.064 0.000 0.653 168 A CB -0.624 18.344 19.000 -0.053 0.000 0.801 168 A HN 0.813 nan 8.150 nan 0.000 0.455 169 S N -0.719 114.948 115.700 -0.055 0.000 2.341 169 S HA -0.145 4.324 4.470 -0.001 0.000 0.204 169 S C 1.850 176.416 174.600 -0.057 0.000 1.038 169 S CA 1.754 59.924 58.200 -0.051 0.000 1.013 169 S CB -1.512 61.664 63.200 -0.040 0.000 0.994 169 S HN 0.407 nan 8.310 nan 0.000 0.430 170 T N 1.616 116.137 114.554 -0.054 0.000 2.653 170 T HA -0.235 4.114 4.350 -0.001 0.000 0.267 170 T C 2.008 176.670 174.700 -0.065 0.000 1.037 170 T CA 1.737 63.803 62.100 -0.056 0.000 1.159 170 T CB -1.357 67.475 68.868 -0.061 0.000 0.859 170 T HN 0.570 nan 8.240 nan 0.000 0.449 171 C N 1.166 120.421 119.300 -0.074 0.000 2.413 171 C HA -0.051 4.408 4.460 -0.001 0.000 0.276 171 C C 2.678 177.603 174.990 -0.108 0.000 1.248 171 C CA 0.596 59.563 59.018 -0.085 0.000 1.742 171 C CB -0.722 26.964 27.740 -0.090 0.000 2.017 171 C HN 0.438 nan 8.230 nan 0.000 0.481 172 K N 0.723 121.056 120.400 -0.111 0.000 2.442 172 K HA -0.027 4.292 4.320 -0.001 0.000 0.198 172 K C 1.616 178.151 176.600 -0.109 0.000 1.044 172 K CA 0.765 56.970 56.287 -0.136 0.000 0.948 172 K CB -0.520 31.914 32.500 -0.111 0.000 0.762 172 K HN 0.477 nan 8.250 nan 0.000 0.472 173 V N 0.920 120.786 119.914 -0.079 0.000 2.300 173 V HA -0.127 3.992 4.120 -0.001 0.000 0.233 173 V C 2.362 178.421 176.094 -0.058 0.000 1.052 173 V CA 0.835 63.102 62.300 -0.056 0.000 1.026 173 V CB -0.783 31.016 31.823 -0.040 0.000 0.661 173 V HN 0.120 nan 8.190 nan 0.000 0.470 174 L N -0.027 121.165 121.223 -0.052 0.000 2.082 174 L HA -0.371 3.968 4.340 -0.001 0.000 0.223 174 L C 2.851 179.680 176.870 -0.069 0.000 1.086 174 L CA 2.473 57.287 54.840 -0.043 0.000 0.793 174 L CB -0.346 41.691 42.059 -0.036 0.000 0.896 174 L HN 0.388 nan 8.230 nan 0.000 0.441 175 R N -0.113 120.316 120.500 -0.117 0.000 2.126 175 R HA -0.213 4.126 4.340 -0.001 0.000 0.224 175 R C 2.028 178.254 176.300 -0.123 0.000 1.128 175 R CA 2.139 58.128 56.100 -0.185 0.000 0.895 175 R CB -0.363 29.733 30.300 -0.341 0.000 0.817 175 R HN 0.443 nan 8.270 nan 0.000 0.435 176 N N 0.193 118.833 118.700 -0.100 0.000 2.111 176 N HA -0.212 4.527 4.740 -0.001 0.000 0.197 176 N C 1.818 177.331 175.510 0.005 0.000 1.011 176 N CA 1.841 54.878 53.050 -0.022 0.000 0.880 176 N CB -0.670 37.807 38.487 -0.016 0.000 1.031 176 N HN 0.167 nan 8.380 nan 0.000 0.444 177 V N 1.051 120.964 119.914 -0.002 0.000 2.379 177 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 177 V C 2.640 178.776 176.094 0.069 0.000 1.044 177 V CA 2.132 64.454 62.300 0.037 0.000 1.036 177 V CB -1.137 30.708 31.823 0.036 0.000 0.664 177 V HN 0.571 nan 8.190 nan 0.000 0.453 178 T N -1.608 112.949 114.554 0.005 0.000 2.737 178 T HA -0.144 4.205 4.350 -0.001 0.000 0.265 178 T C 1.864 176.541 174.700 -0.039 0.000 1.038 178 T CA 1.599 63.675 62.100 -0.040 0.000 1.144 178 T CB -0.685 68.005 68.868 -0.297 0.000 0.866 178 T HN 0.185 nan 8.240 nan 0.000 0.434 179 V N 1.791 121.660 119.914 -0.074 0.000 2.219 179 V HA -0.205 3.914 4.120 -0.001 0.000 0.248 179 V C 2.941 179.106 176.094 0.117 0.000 1.053 179 V CA 2.032 64.332 62.300 0.001 0.000 1.009 179 V CB -1.076 30.779 31.823 0.054 0.000 0.636 179 V HN 0.407 nan 8.190 nan 0.000 0.445 180 V N -0.551 119.429 119.914 0.109 0.000 2.219 180 V HA -0.325 3.794 4.120 -0.001 0.000 0.248 180 V C 2.348 178.550 176.094 0.181 0.000 1.053 180 V CA 2.396 64.768 62.300 0.119 0.000 1.009 180 V CB -0.627 31.245 31.823 0.082 0.000 0.636 180 V HN 0.478 nan 8.190 nan 0.000 0.445 181 L N -1.608 119.747 121.223 0.219 0.000 2.030 181 L HA -0.311 4.028 4.340 -0.001 0.000 0.222 181 L C 2.397 179.539 176.870 0.454 0.000 1.082 181 L CA 2.624 57.646 54.840 0.303 0.000 0.785 181 L CB -0.363 41.923 42.059 0.379 0.000 0.895 181 L HN 0.452 nan 8.230 nan 0.000 0.439 182 W N -0.016 121.386 121.300 0.169 0.000 2.352 182 W HA -0.211 4.449 4.660 -0.000 0.000 0.322 182 W C 3.110 179.748 176.519 0.199 0.000 1.208 182 W CA 1.639 59.081 57.345 0.162 0.000 1.286 182 W CB -1.391 28.067 29.460 -0.004 0.000 1.167 182 W HN 0.351 nan 8.180 nan 0.000 0.469 183 S N 0.138 116.046 115.700 0.346 0.000 2.484 183 S HA -0.184 4.286 4.470 -0.001 0.000 0.250 183 S C 1.775 176.486 174.600 0.185 0.000 0.995 183 S CA 1.234 59.563 58.200 0.215 0.000 0.967 183 S CB -0.913 62.379 63.200 0.152 0.000 0.752 183 S HN 0.198 nan 8.310 nan 0.000 0.517 184 A N 0.958 123.884 122.820 0.177 0.000 1.872 184 A HA 0.113 4.432 4.320 -0.001 0.000 0.214 184 A C 1.896 179.489 177.584 0.015 0.000 1.187 184 A CA 1.084 53.144 52.037 0.039 0.000 0.614 184 A CB -1.059 17.891 19.000 -0.083 0.000 0.826 184 A HN 0.556 nan 8.150 nan 0.000 0.442 185 Y N 0.284 120.585 120.300 0.002 0.000 2.193 185 Y HA -0.132 4.418 4.550 0.000 0.000 0.285 185 Y C -0.218 175.784 175.900 0.170 0.000 1.166 185 Y CA 2.100 60.228 58.100 0.046 0.000 1.181 185 Y CB -1.790 36.511 38.460 -0.265 0.000 0.976 185 Y HN 0.315 nan 8.280 nan 0.000 0.520 186 P HA -0.152 nan 4.420 nan 0.000 0.215 186 P C 1.879 179.515 177.300 0.560 0.000 1.157 186 P CA 1.707 64.991 63.100 0.307 0.000 0.863 186 P CB 0.024 31.806 31.700 0.136 0.000 0.787 187 V N -0.260 119.877 119.914 0.372 0.000 2.223 187 V HA -0.222 3.897 4.120 -0.001 0.000 0.244 187 V C 2.479 178.711 176.094 0.231 0.000 1.045 187 V CA 1.907 64.387 62.300 0.300 0.000 1.000 187 V CB -1.487 30.429 31.823 0.155 0.000 0.635 187 V HN -0.075 nan 8.190 nan 0.000 0.445 188 V N -0.984 118.976 119.914 0.076 0.000 2.250 188 V HA -0.380 3.739 4.120 -0.001 0.000 0.253 188 V C 2.014 178.155 176.094 0.078 0.000 1.065 188 V CA 2.786 65.010 62.300 -0.126 0.000 1.039 188 V CB -0.898 30.570 31.823 -0.592 0.000 0.647 188 V HN 0.773 nan 8.190 nan 0.000 0.446 189 W N 0.198 121.613 121.300 0.190 0.000 2.298 189 W HA -0.331 4.324 4.660 -0.008 0.000 0.328 189 W C 2.368 179.057 176.519 0.283 0.000 1.259 189 W CA 2.414 60.035 57.345 0.460 0.000 1.251 189 W CB -0.703 29.120 29.460 0.604 0.000 1.161 189 W HN 0.215 nan 8.180 nan 0.000 0.466 190 L N 1.676 123.346 121.223 0.745 0.000 1.991 190 L HA -0.295 4.044 4.340 -0.001 0.000 0.221 190 L C 2.448 179.408 176.870 0.151 0.000 1.079 190 L CA 2.932 57.975 54.840 0.338 0.000 0.778 190 L CB -1.566 40.505 42.059 0.021 0.000 0.893 190 L HN 0.419 nan 8.230 nan 0.000 0.437 191 I N -2.816 117.816 120.570 0.103 0.000 2.493 191 I HA 0.126 4.295 4.170 -0.001 0.000 0.254 191 I C 1.500 177.644 176.117 0.046 0.000 1.160 191 I CA 0.714 62.045 61.300 0.051 0.000 1.445 191 I CB -1.319 36.691 38.000 0.016 0.000 1.086 191 I HN 0.248 nan 8.210 nan 0.000 0.433 192 G N 1.162 109.985 108.800 0.038 0.000 2.516 192 G HA2 0.185 4.144 3.960 -0.001 0.000 0.276 192 G HA3 0.185 4.144 3.960 -0.001 0.000 0.276 192 G C 1.100 176.030 174.900 0.049 0.000 1.390 192 G CA 0.378 45.498 45.100 0.034 0.000 1.050 192 G HN 0.417 nan 8.290 nan 0.000 0.519 193 S N -0.980 114.766 115.700 0.077 0.000 2.356 193 S HA -0.148 4.321 4.470 -0.001 0.000 0.223 193 S C 1.724 176.383 174.600 0.098 0.000 1.032 193 S CA 1.866 60.129 58.200 0.105 0.000 1.005 193 S CB -0.548 62.729 63.200 0.128 0.000 0.867 193 S HN 0.667 nan 8.310 nan 0.000 0.449 194 E N 1.429 121.628 120.200 -0.003 0.000 2.455 194 E HA 0.038 4.388 4.350 -0.001 0.000 0.202 194 E C 1.455 177.706 176.600 -0.583 0.000 1.045 194 E CA 0.672 56.969 56.400 -0.172 0.000 0.872 194 E CB -0.266 29.298 29.700 -0.227 0.000 0.792 194 E HN 0.757 nan 8.360 nan 0.000 0.542 195 G N 0.520 109.036 108.800 -0.473 0.000 2.506 195 G HA2 0.455 4.414 3.960 -0.001 0.000 0.188 195 G HA3 0.455 4.414 3.960 -0.001 0.000 0.188 195 G C 0.432 175.348 174.900 0.026 0.000 1.780 195 G CA 0.248 45.041 45.100 -0.511 0.000 0.727 195 G HN 0.267 nan 8.290 nan 0.000 0.784 196 A N -0.617 122.315 122.820 0.186 0.000 2.911 196 A HA 0.594 4.913 4.320 -0.001 0.000 0.202 196 A C 1.205 178.924 177.584 0.225 0.000 2.026 196 A CA 0.940 53.162 52.037 0.309 0.000 0.923 196 A CB -0.386 18.739 19.000 0.209 0.000 1.859 196 A HN 1.683 nan 8.150 nan 0.000 0.782 197 G N -1.696 107.200 108.800 0.160 0.000 5.432 197 G HA2 0.406 4.365 3.960 -0.001 0.000 0.221 197 G HA3 0.406 4.365 3.960 -0.001 0.000 0.221 197 G C 0.203 175.145 174.900 0.070 0.000 0.809 197 G CA -0.025 45.143 45.100 0.112 0.000 0.700 197 G HN 0.355 nan 8.290 nan 0.000 0.367 198 I N 0.353 120.959 120.570 0.060 0.000 3.728 198 I HA 0.154 4.323 4.170 -0.001 0.000 0.307 198 I C -0.054 176.077 176.117 0.023 0.000 1.276 198 I CA 0.557 61.878 61.300 0.034 0.000 1.285 198 I CB 0.856 38.871 38.000 0.025 0.000 1.038 198 I HN -0.086 nan 8.210 nan 0.000 0.445 199 V N 2.462 122.393 119.914 0.028 0.000 2.638 199 V HA 0.345 4.464 4.120 -0.001 0.000 0.306 199 V C -2.328 173.785 176.094 0.033 0.000 1.052 199 V CA -1.566 60.743 62.300 0.015 0.000 0.885 199 V CB 1.876 33.693 31.823 -0.010 0.000 0.999 199 V HN -0.048 nan 8.190 nan 0.000 0.424 200 P HA 0.105 nan 4.420 nan 0.000 0.272 200 P C 0.683 178.029 177.300 0.077 0.000 1.223 200 P CA -0.297 62.838 63.100 0.057 0.000 0.784 200 P CB 1.239 32.974 31.700 0.057 0.000 0.923 201 L N 2.384 123.671 121.223 0.106 0.000 2.191 201 L HA -0.168 4.171 4.340 -0.001 0.000 0.212 201 L C 1.924 178.890 176.870 0.161 0.000 1.103 201 L CA 1.865 56.795 54.840 0.150 0.000 0.769 201 L CB -1.732 40.434 42.059 0.178 0.000 0.908 201 L HN 0.344 nan 8.230 nan 0.000 0.438 202 N N -0.136 118.653 118.700 0.149 0.000 2.058 202 N HA -0.194 4.545 4.740 -0.001 0.000 0.191 202 N C 1.707 177.315 175.510 0.163 0.000 1.037 202 N CA 2.071 55.238 53.050 0.195 0.000 0.848 202 N CB -0.145 38.442 38.487 0.166 0.000 1.021 202 N HN 0.302 nan 8.380 nan 0.000 0.422 203 I N 1.356 121.964 120.570 0.064 0.000 2.233 203 I HA -0.133 4.036 4.170 -0.001 0.000 0.243 203 I C 2.297 178.357 176.117 -0.096 0.000 1.093 203 I CA 0.936 62.206 61.300 -0.050 0.000 1.380 203 I CB -1.528 36.441 38.000 -0.052 0.000 1.067 203 I HN 0.426 nan 8.210 nan 0.000 0.413 204 E N 0.883 121.065 120.200 -0.030 0.000 2.086 204 E HA -0.275 4.074 4.350 -0.001 0.000 0.200 204 E C 2.001 178.614 176.600 0.020 0.000 1.012 204 E CA 2.682 59.055 56.400 -0.045 0.000 0.812 204 E CB 0.091 29.836 29.700 0.076 0.000 0.743 204 E HN 0.458 nan 8.360 nan 0.000 0.453 205 T N 2.093 116.713 114.554 0.110 0.000 2.652 205 T HA -0.194 4.155 4.350 -0.001 0.000 0.267 205 T C 1.906 176.614 174.700 0.014 0.000 1.039 205 T CA 1.287 63.479 62.100 0.154 0.000 1.153 205 T CB -0.450 68.523 68.868 0.175 0.000 0.863 205 T HN 0.220 nan 8.240 nan 0.000 0.428 206 L N 0.678 121.730 121.223 -0.285 0.000 2.013 206 L HA -0.140 4.199 4.340 -0.001 0.000 0.212 206 L C 2.401 179.051 176.870 -0.367 0.000 1.073 206 L CA 1.642 56.083 54.840 -0.666 0.000 0.753 206 L CB -0.440 40.856 42.059 -1.273 0.000 0.890 206 L HN 0.326 nan 8.230 nan 0.000 0.432 207 L N -1.388 119.657 121.223 -0.296 0.000 1.989 207 L HA -0.276 4.063 4.340 -0.001 0.000 0.211 207 L C 2.563 179.314 176.870 -0.198 0.000 1.071 207 L CA 1.399 56.073 54.840 -0.278 0.000 0.749 207 L CB -0.881 40.971 42.059 -0.344 0.000 0.890 207 L HN 0.141 nan 8.230 nan 0.000 0.431 208 F N -0.482 119.412 119.950 -0.094 0.000 2.126 208 F HA -0.265 4.265 4.527 0.006 0.000 0.299 208 F C 2.637 178.457 175.800 0.034 0.000 1.096 208 F CA 1.390 59.373 58.000 -0.028 0.000 1.255 208 F CB -0.491 38.578 39.000 0.115 0.000 0.997 208 F HN 0.057 nan 8.300 nan 0.000 0.479 209 M N -0.337 119.383 119.600 0.200 0.000 2.067 209 M HA -0.188 4.291 4.480 -0.001 0.000 0.260 209 M C 2.234 178.552 176.300 0.030 0.000 1.069 209 M CA 1.657 57.014 55.300 0.096 0.000 1.117 209 M CB -0.558 32.028 32.600 -0.024 0.000 1.334 209 M HN 0.014 nan 8.290 nan 0.000 0.407 210 V N 1.237 121.120 119.914 -0.051 0.000 2.282 210 V HA -0.319 3.801 4.120 -0.001 0.000 0.249 210 V C 2.523 178.613 176.094 -0.006 0.000 1.057 210 V CA 1.578 63.844 62.300 -0.057 0.000 1.032 210 V CB -0.980 30.774 31.823 -0.115 0.000 0.645 210 V HN 0.425 nan 8.190 nan 0.000 0.447 211 L N 0.152 121.355 121.223 -0.034 0.000 1.997 211 L HA -0.239 4.100 4.340 -0.001 0.000 0.216 211 L C 2.178 179.135 176.870 0.144 0.000 1.074 211 L CA 2.162 56.966 54.840 -0.060 0.000 0.763 211 L CB -1.132 40.765 42.059 -0.270 0.000 0.890 211 L HN 0.412 nan 8.230 nan 0.000 0.434 212 D N -1.054 119.498 120.400 0.252 0.000 2.087 212 D HA -0.138 4.501 4.640 -0.001 0.000 0.203 212 D C 2.287 178.731 176.300 0.239 0.000 0.976 212 D CA 1.596 55.803 54.000 0.344 0.000 0.865 212 D CB -0.717 40.357 40.800 0.456 0.000 1.005 212 D HN 0.108 nan 8.370 nan 0.000 0.449 213 V N 1.660 121.677 119.914 0.171 0.000 2.313 213 V HA -0.362 3.757 4.120 -0.001 0.000 0.261 213 V C 2.679 178.855 176.094 0.137 0.000 1.096 213 V CA 2.613 64.990 62.300 0.129 0.000 1.090 213 V CB -1.061 30.798 31.823 0.061 0.000 0.683 213 V HN 0.309 nan 8.190 nan 0.000 0.452 214 S N 0.687 116.462 115.700 0.124 0.000 2.335 214 S HA -0.121 4.348 4.470 -0.001 0.000 0.216 214 S C 2.163 176.863 174.600 0.167 0.000 1.032 214 S CA 1.385 59.658 58.200 0.122 0.000 1.000 214 S CB -0.815 62.442 63.200 0.095 0.000 0.928 214 S HN 0.709 nan 8.310 nan 0.000 0.434 215 A N 2.550 125.493 122.820 0.205 0.000 1.884 215 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 215 A C 2.179 179.887 177.584 0.207 0.000 1.197 215 A CA 2.322 54.496 52.037 0.228 0.000 0.637 215 A CB -1.040 18.102 19.000 0.236 0.000 0.827 215 A HN 0.510 nan 8.150 nan 0.000 0.450 216 K N -0.670 119.856 120.400 0.210 0.000 1.970 216 K HA -0.099 4.220 4.320 -0.001 0.000 0.225 216 K C 1.969 178.701 176.600 0.220 0.000 1.045 216 K CA 1.862 58.275 56.287 0.211 0.000 1.002 216 K CB -1.033 31.609 32.500 0.236 0.000 0.743 216 K HN 0.246 nan 8.250 nan 0.000 0.445 217 V N 0.073 120.142 119.914 0.258 0.000 2.239 217 V HA -0.123 3.996 4.120 -0.001 0.000 0.242 217 V C 2.215 178.472 176.094 0.273 0.000 1.038 217 V CA 2.075 64.584 62.300 0.348 0.000 1.002 217 V CB -1.392 30.609 31.823 0.298 0.000 0.641 217 V HN 0.604 nan 8.190 nan 0.000 0.449 218 G N 0.740 109.652 108.800 0.188 0.000 2.766 218 G HA2 -0.333 3.626 3.960 -0.001 0.000 0.222 218 G HA3 -0.333 3.626 3.960 -0.001 0.000 0.222 218 G C 1.526 176.518 174.900 0.153 0.000 1.225 218 G CA 1.471 46.658 45.100 0.146 0.000 0.784 218 G HN 0.340 nan 8.290 nan 0.000 0.631 219 L N 1.652 122.970 121.223 0.158 0.000 2.187 219 L HA -0.060 4.279 4.340 -0.001 0.000 0.213 219 L C 2.992 179.935 176.870 0.121 0.000 1.100 219 L CA 2.088 57.014 54.840 0.142 0.000 0.765 219 L CB -1.483 40.683 42.059 0.179 0.000 0.904 219 L HN 0.377 nan 8.230 nan 0.000 0.437 220 G N -0.261 108.627 108.800 0.146 0.000 2.484 220 G HA2 -0.214 3.745 3.960 -0.001 0.000 0.215 220 G HA3 -0.214 3.745 3.960 -0.001 0.000 0.215 220 G C 1.635 176.634 174.900 0.164 0.000 1.219 220 G CA 0.695 45.845 45.100 0.085 0.000 0.791 220 G HN 0.313 nan 8.290 nan 0.000 0.550 221 L N 0.292 121.698 121.223 0.304 0.000 1.934 221 L HA -0.160 4.179 4.340 -0.001 0.000 0.227 221 L C 2.862 179.797 176.870 0.109 0.000 1.084 221 L CA 1.370 56.361 54.840 0.253 0.000 0.790 221 L CB -0.874 41.306 42.059 0.201 0.000 0.896 221 L HN 0.163 nan 8.230 nan 0.000 0.437 222 I N -0.250 120.368 120.570 0.080 0.000 2.130 222 I HA -0.417 3.752 4.170 -0.001 0.000 0.241 222 I C 2.644 178.752 176.117 -0.015 0.000 1.023 222 I CA 1.870 63.188 61.300 0.029 0.000 1.293 222 I CB -0.484 37.536 38.000 0.035 0.000 1.001 222 I HN 0.345 nan 8.210 nan 0.000 0.407 223 L N 0.897 122.112 121.223 -0.013 0.000 1.956 223 L HA -0.247 4.092 4.340 -0.001 0.000 0.216 223 L C 2.404 179.156 176.870 -0.195 0.000 1.073 223 L CA 1.982 56.770 54.840 -0.086 0.000 0.762 223 L CB -0.767 41.267 42.059 -0.041 0.000 0.889 223 L HN 0.144 nan 8.230 nan 0.000 0.433 224 L N -0.683 120.448 121.223 -0.154 0.000 2.021 224 L HA -0.277 4.062 4.340 -0.001 0.000 0.215 224 L C 2.819 179.560 176.870 -0.215 0.000 1.074 224 L CA 1.721 56.416 54.840 -0.240 0.000 0.760 224 L CB -0.530 41.455 42.059 -0.123 0.000 0.889 224 L HN 0.334 nan 8.230 nan 0.000 0.433 225 R N 0.276 120.715 120.500 -0.102 0.000 2.211 225 R HA -0.071 4.268 4.340 -0.001 0.000 0.240 225 R C 0.601 176.829 176.300 -0.120 0.000 1.144 225 R CA 0.529 56.581 56.100 -0.079 0.000 0.992 225 R CB -0.218 30.064 30.300 -0.029 0.000 0.869 225 R HN 0.187 nan 8.270 nan 0.000 0.462 226 S N 1.614 117.209 115.700 -0.176 0.000 2.494 226 S HA 0.215 4.685 4.470 -0.001 0.000 0.312 226 S C -0.368 174.075 174.600 -0.262 0.000 1.121 226 S CA -0.523 57.563 58.200 -0.189 0.000 1.068 226 S CB 0.615 63.695 63.200 -0.200 0.000 1.141 226 S HN 0.143 nan 8.310 nan 0.000 0.527 227 R N 2.336 122.729 120.500 -0.179 0.000 2.619 227 R HA 0.426 4.765 4.340 -0.001 0.000 0.268 227 R C 0.527 176.734 176.300 -0.155 0.000 0.990 227 R CA 0.765 56.770 56.100 -0.158 0.000 1.092 227 R CB -0.142 30.108 30.300 -0.083 0.000 0.935 227 R HN 0.834 nan 8.270 nan 0.000 0.415 228 A N 0.000 122.765 122.820 -0.092 0.000 2.254 228 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 228 A CA 0.000 52.089 52.037 0.086 0.000 0.836 228 A CB 0.000 19.115 19.000 0.191 0.000 0.831 228 A HN 0.000 nan 8.150 nan 0.000 0.486